Vibrational Frequencies calculated at B3PW91/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3954 |
3790 |
0.00 |
|
|
|
2 |
A' |
705 |
675 |
0.00 |
|
|
|
3 |
A' |
656 |
629 |
0.00 |
|
|
|
4 |
A" |
308 |
295 |
403.68 |
|
|
|
5 |
A" |
260 |
250 |
66.71 |
|
|
|
6 |
E' |
3953 |
3789 |
98.09 |
|
|
|
6 |
E' |
3953 |
3789 |
98.08 |
|
|
|
7 |
E' |
949 |
910 |
147.44 |
|
|
|
7 |
E' |
949 |
910 |
147.43 |
|
|
|
8 |
E' |
684 |
655 |
237.40 |
|
|
|
8 |
E' |
684 |
655 |
237.41 |
|
|
|
9 |
E' |
230 |
220 |
31.09 |
|
|
|
9 |
E' |
230 |
220 |
31.08 |
|
|
|
10 |
E" |
329 |
315 |
0.00 |
|
|
|
10 |
E" |
329 |
315 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9085.9 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 8707.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
1.029 |
|
|
|
2 |
O |
-0.678 |
|
|
|
3 |
O |
-0.678 |
|
|
|
4 |
O |
-0.678 |
|
|
|
5 |
H |
0.335 |
|
|
|
6 |
H |
0.335 |
|
|
|
7 |
H |
0.335 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.094 |
0.000 |
0.000 |
y |
0.000 |
-27.094 |
0.000 |
z |
0.000 |
0.000 |
-26.865 |
|
Traceless |
| x | y | z |
x |
-0.114 |
0.000 |
0.000 |
y |
0.000 |
-0.114 |
0.000 |
z |
0.000 |
0.000 |
0.228 |
|
Polar |
3z2-r2 | 0.457 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.427 |
0.000 |
0.000 |
y |
0.000 |
4.427 |
0.000 |
z |
0.000 |
0.000 |
3.076 |
<r2> (average value of r
2) Å
2
<r2> |
102.915 |
(<r2>)1/2 |
10.145 |